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ABINITGNU7/OpenMPIhttps://www.abinit.org/

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT) .
ABINIT can calculate molecules, nanostructures and solids with any chemical composition, and comes with several complete and robust tables of atomic potentials.

Code Block
languagebash
module load lapack
module load blas
module load abinit

Device and Process Simulation

Archimedes/Rappture https://www.gnu.org/software/archimedes
https://nanohub.org/infrastructure/rappture
Archimedes belongs to the well-known family of TCAD software, i.e. tools utilized to assist the development of technologically relevant products. In particular, this package assists engineers in designing and simulating submicron and mesoscopic semiconductor devices.
Rappture is the GUI for Archimedes.
Code Block
languagebash
module load rappture

 

Linear Algebra Operations

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